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Imidazole-1-Ethanol
CAS: 1615-14-1 | C5H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1615-14-1
Molecular Formula:
C5H8N2O
Molecular Weight:
112.13199999999998 g/mol
Names and Synonyms:
Imidazole-1-Ethanol
1H-Imidazole-1-ethanol
Imidazole-1-ethanol
1-(β-Hydroxyethyl)imidazole
1-(2-Hydroxyethyl)imidazole
2-(1′-Imidazolyl)ethanol
2-(Imidazol-1-yl)ethanol
N-(2-Hydroxyethyl)imidazole
N-(2-Hydroxyethyl)-1H-imidazole
1-(2′-Hydroxyethyl)imidazole
2-(1H-Imidazol-1-yl)ethanol
1-(2-Hydroxyethyl)-1H-imidazole
2-(1H-Imidazol-1-yl)ethan-1-ol
Identifiers:
SMILES:
OCCn1ccnc1
InChI:
InChI=1S/C5H8N2O/c8-4-3-7-2-1-6-5-7/h1-2,5,8H,3-4H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.13199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.063662876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 38.05 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.12460000000000004 | RDKit |
| molecular_mass | 112.13 g/mol | Legacy Database |
| cas-boiling-point | 202-206 °C @ Press: 20 Torr None | Legacy Database |
| cas-canonical-smile | OCCN1C=NC=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H8N2O/c8-4-3-7-2-1-6-5-7/h1-2,5,8H,3-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=AMSDWLOANMAILF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 39 °C None | Legacy Database |
| cas-name | Imidazole-1-ethanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.31279999999999 | RDKit |
